2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C21H18BrNO4S2 — CID 19197743

About 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197743) has the molecular formula C21H18BrNO4S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197743
• Molecular Formula: C21H18BrNO4S2
• Molecular Weight: 492.42 g/mol
• Exact Mass: 490.99
• IUPAC Name: 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)O)c2ccccc2)C1=O
• InChI: InChI=1S/C21H18BrNO4S2/c1-2-10-27-16-9-8-15(22)11-14(16)12-17-19(24)23(21(28)29-17)18(20(25)26)13-6-4-3-5-7-13/h3-9,11-12,18H,2,10H2,1H3,(H,25,26)/b17-12+
• InChIKey: SKSHTASHVGTOMF-SFQUDFHCSA-N
• XLogP: 5.26
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197743) is 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)O)c2ccccc2)C1=O.

What is the InChIKey of 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is SKSHTASHVGTOMF-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H18BrNO4S2/c1-2-10-27-16-9-8-15(22)11-14(16)12-17-19(24)23(21(28)29-17)18(20(25)26)13-6-4-3-5-7-13/h3-9,11-12,18H,2,10H2,1H3,(H,25,26)/b17-12+.

What are the key properties of 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 492.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).